CID 586450

2-chloro-5-nitropyridine-3-carbonitrile

Structural Information

Molecular Formula

C₆H₂ClN₃O₂

SMILES

C1=C(C=NC(=C1C#N)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H2ClN3O2/c7-6-4(2-8)1-5(3-9-6)10(11)12/h1,3H

InChIKey

CSDMFMSXIUTEFJ-UHFFFAOYSA-N

Compound name

2-chloro-5-nitropyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 133
Patents: 182.98355 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.99083	136.6
[M+Na]+	205.97277	147.7
[M-H]-	181.97627	138.6
[M+NH4]+	201.01737	153.2
[M+K]+	221.94671	140.8
[M+H-H2O]+	165.98081	128.8
[M+HCOO]-	227.98175	153.7
[M+CH3COO]-	241.99740	186.6
[M+Na-2H]-	203.95822	144.1
[M]+	182.98300	132.0
[M]-	182.98410	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe